dimethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate

C26H19BrN2O4 — CID 15514257

IUPACdimethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)c1c2c(C#N)c3cccccc-3c2c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C26H19BrN2O4/c1-15-23-19-8-6-4-5-7-18(19)21(14-28)24(23)25(20(26(31)33-3)13-22(30)32-2)29(15)17-11-9-16(27)10-12-17/h4-13H,1-3H3/b20-13-
InChIKeyGNILNQRHWUOQGG-MOSHPQCFSA-N
MW503.35 g/mol
LogP5.41
Rot. Bonds4

About dimethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate

dimethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate (PubChem CID 15514257) has the molecular formula C26H19BrN2O4 and a molecular weight of 503.35 g/mol. Its IUPAC name is dimethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate
PubChem CID15514257
Molecular FormulaC26H19BrN2O4
Molecular Weight503.35 g/mol
Exact Mass502.05
IUPAC Namedimethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)c1c2c(C#N)c3cccccc-3c2c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C26H19BrN2O4/c1-15-23-19-8-6-4-5-7-18(19)21(14-28)24(23)25(20(26(31)33-3)13-22(30)32-2)29(15)17-11-9-16(27)10-12-17/h4-13H,1-3H3/b20-13-
InChIKeyGNILNQRHWUOQGG-MOSHPQCFSA-N
XLogP5.41
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.35
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate (CID 15514257) is dimethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate is COC(=O)/C=C(\C(=O)OC)c1c2c(C#N)c3cccccc-3c2c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of dimethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate?
The InChIKey is GNILNQRHWUOQGG-MOSHPQCFSA-N. The full InChI is InChI=1S/C26H19BrN2O4/c1-15-23-19-8-6-4-5-7-18(19)21(14-28)24(23)25(20(26(31)33-3)13-22(30)32-2)29(15)17-11-9-16(27)10-12-17/h4-13H,1-3H3/b20-13-.
What are the key properties of dimethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate?
dimethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate has a molecular weight of 503.35 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate is sourced from PubChem (CID 15514257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).